Setting up GROMACS for molecular dynamics simulations can be a real roadblock for many researchers. Between compiling the package, ensuring all dependencies are correctly met, and navigating version compatibility issues, it’s no surprise that time is often spent troubleshooting before simulations even begin.
The GROMACS Wizard Extension for SAMSON offers a streamlined alternative. Instead of investing time compiling from source, this extension ships with a pre-configured version of GROMACS (currently version 2021.3), so you can focus on getting results—not navigating installation hurdles.
Install in a Few Clicks
To begin using the GROMACS Wizard, first ensure you have SAMSON installed. Then, follow these steps:
- Sign in at SAMSON Connect.
- Visit the GROMACS Wizard Extension page.
- Click to add the extension to your account.
- When you launch SAMSON, it will automatically download and install the extension for you.
No separate installation scripts, no complex source-compilation steps, and no configuration nightmares. It just works.
Use Your Existing GROMACS Install—If You Need To
If you already have a custom or performance-optimized version of GROMACS on your system, that’s not a problem. The extension allows you to switch and use your local GROMACS installation instead of the bundled one. This is particularly useful for users running simulations on high-performance systems configured for specific hardware.
Cross-Platform Convenience
This extension is available on Windows, macOS, and Linux, offering flexibility regardless of your system. You can develop and run molecular dynamics scenarios easily across operating systems without having to learn platform-specific commands for installing or running GROMACS.
How to Verify Installation
To confirm that it’s correctly installed, you can check in multiple ways:
- Look under Home > Apps > Biology in SAMSON
- Navigate to Interface > Preferences > Updates > SAMSON Extensions
- Or visit User > My Extensions on the SAMSON Connect website
From there, you’re ready to start system preparation, minimize energy, equilibrate, and run your production dynamics—all using a clean, graphical interface.
By lowering the barriers to entry, the GROMACS Wizard in SAMSON lets you focus on your research, not software setup.
To learn more, check out the full documentation: https://documentation.samson-connect.net/tutorials/gromacs-wizard/
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at https://www.samson-connect.net.